Thermal conductivity of biomolecule

Hi everyone,

I am beginner to LAMMPS. I want to calculate thermal conductivities of various molecules including bio-molecules such as hydroxyapatite, collagen etc. I have gone through lammps manual and some examples. Can you suggest me a path to go ahead?

how to get appropriate potentials? You can suggest me some tutorials or already worked problems.

Thanks

Mahesh

Hi everyone,
I am beginner to LAMMPS. I want to calculate thermal conductivities of
various molecules including bio-molecules such as hydroxyapatite, collagen
etc. I have gone through lammps manual and some examples. Can you suggest me
a path to go ahead?

this is a question that you should first and foremost discuss with your adviser.

how to get appropriate potentials? You can suggest me some tutorials or
already worked problems.

that is something you should look for in the published literature.

axel.